GENERAL INFO

Title: 000122897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 9 N 1 O 6 P 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1269.36426516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8526 -0.9399 -2.7332 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1337 -69.2332 -77.1183 -1.9904 -4.3021 -1.6199

JOB |

Energies

Energy Value Units
SCF Done: -1269.36430677 Eh
Zero-point correction 0.133954 Eh
Thermal correction to Energy 0.148665 Eh
Thermal correction to Enthalpy 0.149610 Eh
Thermal correction to Gibbs Free Energy 0.092606 Eh
Sum of electronic and zero-point Energies -1269.230353 Eh
Sum of electronic and thermal Energies -1269.215641 Eh
Sum of electronic and thermal Enthalpies -1269.214697 Eh
Sum of electronic and thermal Free Energies -1269.271701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0582 0.0222 2.5921 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7946 -69.4412 -76.9045 -3.1928 -3.2777 0.7626

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